X0P

2-methoxy-6-[[[3-[(4-methoxyphenyl)methylcarbamoyl]naphthalen-2-yl]methyl-methyl-amino]methyl]benzoic acid

Created:	2013-12-07
Last modified:	2014-09-05

Find Related PDB Entry
1 entries where X0P is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	67
Chiral Atom Count	0
Bond Count	70
Aromatic Bond Count	23

2D diagram of X0P

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-methoxy-6-[[[3-[(4-methoxyphenyl)methylcarbamoyl]naphthalen-2-yl]methyl-methyl-amino]methyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	2-methoxy-6-[[[3-[(4-methoxyphenyl)methylcarbamoyl]naphthalen-2-yl]methyl-methyl-amino]methyl]benzoic acid
Formula	C₃₀ H₃₀ N₂ O₅
Molecular Weight	498.57
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCc1ccc(OC)cc1)c2cc4c(cc2CN(C)Cc3cccc(OC)c3C(=O)O)cccc4
SMILES	CACTVS	3.385	COc1ccc(CNC(=O)c2cc3ccccc3cc2CN(C)Cc4cccc(OC)c4C(O)=O)cc1
SMILES	OpenEye OEToolkits	1.9.2	CN(Cc1cccc(c1C(=O)O)OC)Cc2cc3ccccc3cc2C(=O)NCc4ccc(cc4)OC
Canonical SMILES	CACTVS	3.385	COc1ccc(CNC(=O)c2cc3ccccc3cc2CN(C)Cc4cccc(OC)c4C(O)=O)cc1
Canonical SMILES	OpenEye OEToolkits	1.9.2	CN(Cc1cccc(c1C(=O)O)OC)Cc2cc3ccccc3cc2C(=O)NCc4ccc(cc4)OC
InChI	InChI	1.03	InChI=1S/C30H30N2O5/c1-32(18-23-9-6-10-27(37-3)28(23)30(34)35)19-24-15-21-7-4-5-8-22(21)16-26(24)29(33)31-17-20-11-13-25(36-2)14-12-20/h4-16H,17-19H2,1-3H3,(H,31,33)(H,34,35)
InChIKey	InChI	1.03	CVSZNTHCTXGQIY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	72551590

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.